ChemSuite: A package for Chemoinformatics calculations and Machine Learning

ChamSuite is a multipurpose standalone application developed in java for Chemoinformatics calculations and machine learning models development. It has a user‐friendly interface for multiple calculations. It allow addition and removal of avilable modules for the extension of the software.

Abstract

Prediction of biological and toxicological properties of small molecules using in silico approaches has become a wide practice in pharmaceutical research to lessen the cost and enhance productivity. The development of a tool "ChemSuite", a stand‐alone application for Chemoinformatics calculations and machine learning models development is reported. Availability of multi‐functional features makes it widely acceptable in various fields. Force field like UFF is incorporated in tool for optimization of molecules. Packages like RDkit, PyDPI and PaDEL helps to calculate 1D, 2D and 3D descriptors and more than 10 types of fingerprints. MinMax Scaler and Z‐Score algorithms are available to normalize descriptor values. Varied descriptors selection and machine learning algorithms are available for model development. It allows the user to add their own algorithm or extend the software for various scientific purposes. It is free, open source and has user‐friendly graphical interface, it can work on all major platforms.

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